N-[(4-acetylphenyl)carbamothioyl]tetradecanamide

C23H36N2O2S — CID 54791973

IUPACN-[(4-acetylphenyl)carbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C23H36N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(27)25-23(28)24-21-17-15-20(16-18-21)19(2)26/h15-18H,3-14H2,1-2H3,(H2,24,25,27,28)
InChIKeyDOQOWDGNMVRXAX-UHFFFAOYSA-N
MW404.62 g/mol
LogP6.40
Rot. Bonds14

About N-[(4-acetylphenyl)carbamothioyl]tetradecanamide

N-[(4-acetylphenyl)carbamothioyl]tetradecanamide (PubChem CID 54791973) has the molecular formula C23H36N2O2S and a molecular weight of 404.62 g/mol. Its IUPAC name is N-[(4-acetylphenyl)carbamothioyl]tetradecanamide.

Molecular Properties

Compound NameN-[(4-acetylphenyl)carbamothioyl]tetradecanamide
PubChem CID54791973
Molecular FormulaC23H36N2O2S
Molecular Weight404.62 g/mol
Exact Mass404.25
IUPAC NameN-[(4-acetylphenyl)carbamothioyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C23H36N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(27)25-23(28)24-21-17-15-20(16-18-21)19(2)26/h15-18H,3-14H2,1-2H3,(H2,24,25,27,28)
InChIKeyDOQOWDGNMVRXAX-UHFFFAOYSA-N
XLogP6.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.62
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 54788949
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620
N-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223
N-[(4-bromophenyl)carbamothioyl]tetradecanamide
CID 54791999
N-[(4-bromophenyl)carbamothioyl]decanamide
CID 4599509
N-[(4-fluorophenyl)carbamothioyl]tetradecanamide
CID 54792031
N-[(4-chlorophenyl)carbamothioyl]octanamide
CID 4958861
N-[(4-chlorophenyl)carbamothioyl]heptanamide
CID 54789157
propyl 4-(tetradecanoylcarbamothioylamino)benzoate
CID 54791851
methyl 4-(pentanoylcarbamothioylamino)benzoate
CID 4925700
4-(hexanoylcarbamothioylamino)-N-propan-2-ylbenzamide
CID 26158462

Frequently Asked Questions

What is the IUPAC name of N-[(4-acetylphenyl)carbamothioyl]tetradecanamide?
The IUPAC name of N-[(4-acetylphenyl)carbamothioyl]tetradecanamide (CID 54791973) is N-[(4-acetylphenyl)carbamothioyl]tetradecanamide.
What is the SMILES notation for N-[(4-acetylphenyl)carbamothioyl]tetradecanamide?
The canonical SMILES for N-[(4-acetylphenyl)carbamothioyl]tetradecanamide is CCCCCCCCCCCCCC(=O)NC(=S)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of N-[(4-acetylphenyl)carbamothioyl]tetradecanamide?
The InChIKey is DOQOWDGNMVRXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-22(27)25-23(28)24-21-17-15-20(16-18-21)19(2)26/h15-18H,3-14H2,1-2H3,(H2,24,25,27,28).
What are the key properties of N-[(4-acetylphenyl)carbamothioyl]tetradecanamide?
N-[(4-acetylphenyl)carbamothioyl]tetradecanamide has a molecular weight of 404.62 g/mol, XLogP of 6.40, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-acetylphenyl)carbamothioyl]tetradecanamide is sourced from PubChem (CID 54791973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).